# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad7573f3-65da-4039-b3f8-ac2b7c16a7e5/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CaTm2O4 / Pnma (62) / materials id 754410](https://mdr.nims.go.jp/datasets/f4121922-5e15-4cb9-b73f-23286748363f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.596108530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.295375400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.510001850000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.247621500000000,  0.750000000000000,  0.648616240000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.252378500000000,  0.250000000000000,  0.148616240000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.747621500000000,  0.750000000000000,  0.851383760000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.752378500000000,  0.250000000000000,  0.351383760000000 ]    mass: 40.078000  - symbol: Tm # 5    coordinates: [  0.073562690000000,  0.750000000000000,  0.387798880000000 ]    mass: 168.934210  - symbol: Tm # 6    coordinates: [  0.083752670000000,  0.750000000000000,  0.888675930000000 ]    mass: 168.934210  - symbol: Tm # 7    coordinates: [  0.416247330000000,  0.250000000000000,  0.388675930000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.426437310000000,  0.250000000000000,  0.887798880000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.573562690000000,  0.750000000000000,  0.112201120000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.583752670000000,  0.750000000000000,  0.611324070000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.916247330000000,  0.250000000000000,  0.111324070000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.926437310000000,  0.250000000000000,  0.612201120000000 ]    mass: 168.934210  - symbol: O  # 13    coordinates: [  0.001962250000000,  0.250000000000000,  0.286511550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.074538830000000,  0.750000000000000,  0.081885810000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.134932600000000,  0.250000000000000,  0.518065130000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.216515150000000,  0.250000000000000,  0.815659670000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.283484850000000,  0.750000000000000,  0.315659670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.365067400000000,  0.750000000000000,  0.018065130000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.425461170000000,  0.250000000000000,  0.581885810000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.498037750000000,  0.750000000000000,  0.786511550000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.501962250000000,  0.250000000000000,  0.213488450000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.574538830000000,  0.750000000000000,  0.418114190000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.634932600000000,  0.250000000000000,  0.981934870000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.716515150000000,  0.250000000000000,  0.684340330000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.783484850000000,  0.750000000000000,  0.184340330000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.865067400000000,  0.750000000000000,  0.481934870000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.925461170000000,  0.250000000000000,  0.918114190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.998037750000000,  0.750000000000000,  0.713488450000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.104208908941967,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.303455563818313,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.086880959102539 ] # c*unit_cell:  lattice:  - [     9.596108530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.295375400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.510001850000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.247621500000000,  0.750000000000000,  0.648616240000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.252378500000000,  0.250000000000000,  0.148616240000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.747621500000000,  0.750000000000000,  0.851383760000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.752378500000000,  0.250000000000000,  0.351383760000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.073562690000000,  0.750000000000000,  0.387798880000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.083752670000000,  0.750000000000000,  0.888675930000000 ]    mass: 168.934210    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.416247330000000,  0.250000000000000,  0.388675930000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.426437310000000,  0.250000000000000,  0.887798880000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.573562690000000,  0.750000000000000,  0.112201120000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.583752670000000,  0.750000000000000,  0.611324070000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.916247330000000,  0.250000000000000,  0.111324070000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 12    coordinates: [  0.926437310000000,  0.250000000000000,  0.612201120000000 ]    mass: 168.934210    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.001962250000000,  0.250000000000000,  0.286511550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.074538830000000,  0.750000000000000,  0.081885810000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.134932600000000,  0.250000000000000,  0.518065130000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.216515150000000,  0.250000000000000,  0.815659670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.283484850000000,  0.750000000000000,  0.315659670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.365067400000000,  0.750000000000000,  0.018065130000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.425461170000000,  0.250000000000000,  0.581885810000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.498037750000000,  0.750000000000000,  0.786511550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.501962250000000,  0.250000000000000,  0.213488450000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.574538830000000,  0.750000000000000,  0.418114190000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.634932600000000,  0.250000000000000,  0.981934870000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.716515150000000,  0.250000000000000,  0.684340330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.783484850000000,  0.750000000000000,  0.184340330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.865067400000000,  0.750000000000000,  0.481934870000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.925461170000000,  0.250000000000000,  0.918114190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.998037750000000,  0.750000000000000,  0.713488450000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     9.596108530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.886126200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.510001850000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.247621500000000,  0.250000000000000,  0.648616240000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.247621500000000,  0.583333333333333,  0.648616240000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.247621500000000,  0.916666666666667,  0.648616240000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.252378500000000,  0.083333333333333,  0.148616240000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.252378500000000,  0.416666666666667,  0.148616240000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 6    coordinates: [  0.252378500000000,  0.750000000000000,  0.148616240000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 7    coordinates: [  0.747621500000000,  0.250000000000000,  0.851383760000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.747621500000000,  0.583333333333333,  0.851383760000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.747621500000000,  0.916666666666667,  0.851383760000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 10    coordinates: [  0.752378500000000,  0.083333333333333,  0.351383760000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.752378500000000,  0.416666666666667,  0.351383760000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 12    coordinates: [  0.752378500000000,  0.750000000000000,  0.351383760000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Tm # 13    coordinates: [  0.073562690000000,  0.250000000000000,  0.387798880000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 14    coordinates: [  0.073562690000000,  0.583333333333333,  0.387798880000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 15    coordinates: [  0.073562690000000,  0.916666666666667,  0.387798880000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 16    coordinates: [  0.083752670000000,  0.250000000000000,  0.888675930000000 ]    mass: 168.934210    reduced_to: 16  - symbol: Tm # 17    coordinates: [  0.083752670000000,  0.583333333333333,  0.888675930000000 ]    mass: 168.934210    reduced_to: 16  - symbol: Tm # 18    coordinates: [  0.083752670000000,  0.916666666666667,  0.888675930000000 ]    mass: 168.934210    reduced_to: 16  - symbol: Tm # 19    coordinates: [  0.416247330000000,  0.083333333333333,  0.388675930000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.416247330000000,  0.416666666666667,  0.388675930000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 21    coordinates: [  0.416247330000000,  0.750000000000000,  0.388675930000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 22    coordinates: [  0.426437310000000,  0.083333333333333,  0.887798880000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 23    coordinates: [  0.426437310000000,  0.416666666666667,  0.887798880000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 24    coordinates: [  0.426437310000000,  0.750000000000000,  0.887798880000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 25    coordinates: [  0.573562690000000,  0.250000000000000,  0.112201120000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 26    coordinates: [  0.573562690000000,  0.583333333333333,  0.112201120000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 27    coordinates: [  0.573562690000000,  0.916666666666667,  0.112201120000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 28    coordinates: [  0.583752670000000,  0.250000000000000,  0.611324070000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 29    coordinates: [  0.583752670000000,  0.583333333333333,  0.611324070000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 30    coordinates: [  0.583752670000000,  0.916666666666667,  0.611324070000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 31    coordinates: [  0.916247330000000,  0.083333333333333,  0.111324070000000 ]    mass: 168.934210    reduced_to: 31  - symbol: Tm # 32    coordinates: [  0.916247330000000,  0.416666666666667,  0.111324070000000 ]    mass: 168.934210    reduced_to: 31  - symbol: Tm # 33    coordinates: [  0.916247330000000,  0.750000000000000,  0.111324070000000 ]    mass: 168.934210    reduced_to: 31  - symbol: Tm # 34    coordinates: [  0.926437310000000,  0.083333333333333,  0.612201120000000 ]    mass: 168.934210    reduced_to: 34  - symbol: Tm # 35    coordinates: [  0.926437310000000,  0.416666666666667,  0.612201120000000 ]    mass: 168.934210    reduced_to: 34  - symbol: Tm # 36    coordinates: [  0.926437310000000,  0.750000000000000,  0.612201120000000 ]    mass: 168.934210    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.001962250000000,  0.083333333333333,  0.286511550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.001962250000000,  0.416666666666667,  0.286511550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.001962250000000,  0.750000000000000,  0.286511550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.074538830000000,  0.250000000000000,  0.081885810000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.074538830000000,  0.583333333333333,  0.081885810000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.074538830000000,  0.916666666666667,  0.081885810000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.134932600000000,  0.083333333333333,  0.518065130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.134932600000000,  0.416666666666667,  0.518065130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.134932600000000,  0.750000000000000,  0.518065130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.216515150000000,  0.083333333333333,  0.815659670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.216515150000000,  0.416666666666667,  0.815659670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.216515150000000,  0.750000000000000,  0.815659670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.283484850000000,  0.250000000000000,  0.315659670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.283484850000000,  0.583333333333333,  0.315659670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.283484850000000,  0.916666666666667,  0.315659670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.365067400000000,  0.250000000000000,  0.018065130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.365067400000000,  0.583333333333333,  0.018065130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.365067400000000,  0.916666666666667,  0.018065130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.425461170000000,  0.083333333333333,  0.581885810000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.425461170000000,  0.416666666666667,  0.581885810000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.425461170000000,  0.750000000000000,  0.581885810000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.498037750000000,  0.250000000000000,  0.786511550000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.498037750000000,  0.583333333333333,  0.786511550000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.498037750000000,  0.916666666666667,  0.786511550000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.501962250000000,  0.083333333333333,  0.213488450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.501962250000000,  0.416666666666667,  0.213488450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.501962250000000,  0.750000000000000,  0.213488450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.574538830000000,  0.250000000000000,  0.418114190000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.574538830000000,  0.583333333333333,  0.418114190000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.574538830000000,  0.916666666666667,  0.418114190000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.634932600000000,  0.083333333333333,  0.981934870000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.634932600000000,  0.416666666666667,  0.981934870000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.634932600000000,  0.750000000000000,  0.981934870000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.716515150000000,  0.083333333333333,  0.684340330000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.716515150000000,  0.416666666666667,  0.684340330000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 72    coordinates: [  0.716515150000000,  0.750000000000000,  0.684340330000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 73    coordinates: [  0.783484850000000,  0.250000000000000,  0.184340330000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.783484850000000,  0.583333333333333,  0.184340330000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.783484850000000,  0.916666666666667,  0.184340330000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.865067400000000,  0.250000000000000,  0.481934870000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.865067400000000,  0.583333333333333,  0.481934870000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 78    coordinates: [  0.865067400000000,  0.916666666666667,  0.481934870000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 79    coordinates: [  0.925461170000000,  0.083333333333333,  0.918114190000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.925461170000000,  0.416666666666667,  0.918114190000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.925461170000000,  0.750000000000000,  0.918114190000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.998037750000000,  0.250000000000000,  0.713488450000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.998037750000000,  0.583333333333333,  0.713488450000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 84    coordinates: [  0.998037750000000,  0.916666666666667,  0.713488450000000 ]    mass: 15.999400    reduced_to: 82born_effective_charge:- # 1 (Ca)  - [  2.581866440000000,  0.000000000000000,  0.030793010000000 ]  - [  0.000000000000000,  2.373602970000000,  0.000000000000000 ]  - [  0.016276930000000,  0.000000000000000,  2.435048350000000 ]- # 2 (Ca)  - [  2.581866440000000,  0.000000000000000, -0.030793010000000 ]  - [  0.000000000000000,  2.373602970000000,  0.000000000000000 ]  - [ -0.016276930000000,  0.000000000000000,  2.435048350000000 ]- # 3 (Ca)  - [  2.581866440000000,  0.000000000000000, -0.030793010000000 ]  - [  0.000000000000000,  2.373602970000000,  0.000000000000000 ]  - [ -0.016276930000000,  0.000000000000000,  2.435048350000000 ]- # 4 (Ca)  - [  2.581866440000000,  0.000000000000000,  0.030793010000000 ]  - [  0.000000000000000,  2.373602970000000,  0.000000000000000 ]  - [  0.016276930000000,  0.000000000000000,  2.435048350000000 ]- # 5 (Tm)  - [  3.474655250000000,  0.000000000000000, -0.167825030000000 ]  - [  0.000000000000000,  4.149800650000000,  0.000000000000000 ]  - [ -0.041251870000000,  0.000000000000000,  3.471767040000000 ]- # 6 (Tm)  - [  3.440342960000000,  0.000000000000000, -0.189349870000000 ]  - [  0.000000000000000,  3.905934510000000,  0.000000000000000 ]  - [ -0.074134660000000,  0.000000000000000,  3.971426520000000 ]- # 7 (Tm)  - [  3.440342960000000,  0.000000000000000,  0.189349870000000 ]  - [  0.000000000000000,  3.905934510000000,  0.000000000000000 ]  - [  0.074134660000000,  0.000000000000000,  3.971426520000000 ]- # 8 (Tm)  - [  3.474655250000000,  0.000000000000000,  0.167825030000000 ]  - [  0.000000000000000,  4.149800650000000,  0.000000000000000 ]  - [  0.041251870000000,  0.000000000000000,  3.471767040000000 ]- # 9 (Tm)  - [  3.474655250000000,  0.000000000000000,  0.167825030000000 ]  - [  0.000000000000000,  4.149800650000000,  0.000000000000000 ]  - [  0.041251870000000,  0.000000000000000,  3.471767040000000 ]- # 10 (Tm)  - [  3.440342960000000,  0.000000000000000,  0.189349870000000 ]  - [  0.000000000000000,  3.905934510000000,  0.000000000000000 ]  - [  0.074134660000000,  0.000000000000000,  3.971426520000000 ]- # 11 (Tm)  - [  3.440342960000000,  0.000000000000000, -0.189349870000000 ]  - [  0.000000000000000,  3.905934510000000,  0.000000000000000 ]  - [ -0.074134660000000,  0.000000000000000,  3.971426520000000 ]- # 12 (Tm)  - [  3.474655250000000,  0.000000000000000, -0.167825030000000 ]  - [  0.000000000000000,  4.149800650000000,  0.000000000000000 ]  - [ -0.041251870000000,  0.000000000000000,  3.471767040000000 ]- # 13 (O)  - [ -1.977240670000000,  0.000000000000000, -0.433802280000000 ]  - [  0.000000000000000, -2.608828980000000,  0.000000000000000 ]  - [ -0.576801820000000,  0.000000000000000, -2.963485130000000 ]- # 14 (O)  - [ -2.350180560000000,  0.000000000000000,  0.040257250000000 ]  - [  0.000000000000000, -2.638349310000000,  0.000000000000000 ]  - [  0.144630350000000,  0.000000000000000, -2.388594430000000 ]- # 15 (O)  - [ -2.360450850000000,  0.000000000000000, -0.008728000000000 ]  - [  0.000000000000000, -2.576067420000000,  0.000000000000000 ]  - [  0.043705450000000,  0.000000000000000, -2.453067430000000 ]- # 16 (O)  - [ -2.808992570000000,  0.000000000000000,  0.017071300000000 ]  - [  0.000000000000000, -2.606092420000000,  0.000000000000000 ]  - [  0.027764760000000,  0.000000000000000, -2.073094910000000 ]- # 17 (O)  - [ -2.808992570000000,  0.000000000000000, -0.017071300000000 ]  - [  0.000000000000000, -2.606092420000000,  0.000000000000000 ]  - [ -0.027764760000000,  0.000000000000000, -2.073094910000000 ]- # 18 (O)  - [ -2.360450850000000,  0.000000000000000,  0.008728000000000 ]  - [  0.000000000000000, -2.576067420000000,  0.000000000000000 ]  - [ -0.043705450000000,  0.000000000000000, -2.453067430000000 ]- # 19 (O)  - [ -2.350180560000000,  0.000000000000000, -0.040257250000000 ]  - [  0.000000000000000, -2.638349310000000,  0.000000000000000 ]  - [ -0.144630350000000,  0.000000000000000, -2.388594430000000 ]- # 20 (O)  - [ -1.977240670000000,  0.000000000000000,  0.433802280000000 ]  - [  0.000000000000000, -2.608828980000000,  0.000000000000000 ]  - [  0.576801820000000,  0.000000000000000, -2.963485130000000 ]- # 21 (O)  - [ -1.977240670000000,  0.000000000000000,  0.433802280000000 ]  - [  0.000000000000000, -2.608828980000000,  0.000000000000000 ]  - [  0.576801820000000,  0.000000000000000, -2.963485130000000 ]- # 22 (O)  - [ -2.350180560000000,  0.000000000000000, -0.040257250000000 ]  - [  0.000000000000000, -2.638349310000000,  0.000000000000000 ]  - [ -0.144630350000000,  0.000000000000000, -2.388594430000000 ]- # 23 (O)  - [ -2.360450850000000,  0.000000000000000,  0.008728000000000 ]  - [  0.000000000000000, -2.576067420000000,  0.000000000000000 ]  - [ -0.043705450000000,  0.000000000000000, -2.453067430000000 ]- # 24 (O)  - [ -2.808992570000000,  0.000000000000000, -0.017071300000000 ]  - [  0.000000000000000, -2.606092420000000,  0.000000000000000 ]  - [ -0.027764760000000,  0.000000000000000, -2.073094910000000 ]- # 25 (O)  - [ -2.808992570000000,  0.000000000000000,  0.017071300000000 ]  - [  0.000000000000000, -2.606092420000000,  0.000000000000000 ]  - [  0.027764760000000,  0.000000000000000, -2.073094910000000 ]- # 26 (O)  - [ -2.360450850000000,  0.000000000000000, -0.008728000000000 ]  - [  0.000000000000000, -2.576067420000000,  0.000000000000000 ]  - [  0.043705450000000,  0.000000000000000, -2.453067430000000 ]- # 27 (O)  - [ -2.350180560000000,  0.000000000000000,  0.040257250000000 ]  - [  0.000000000000000, -2.638349310000000,  0.000000000000000 ]  - [  0.144630350000000,  0.000000000000000, -2.388594430000000 ]- # 28 (O)  - [ -1.977240670000000,  0.000000000000000, -0.433802280000000 ]  - [  0.000000000000000, -2.608828980000000,  0.000000000000000 ]  - [ -0.576801820000000,  0.000000000000000, -2.963485130000000 ]dielectric_constant:  - [  4.161780820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.383655870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.229990570000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0672598800000000,  0.0000000000000000,  0.0075589900000000 ]  - [  -0.0067514900000000, -0.0000744700000000, -0.0001302300000000 ]  - [  -0.0067514900000000,  0.0000744700000000, -0.0001302300000000 ]  - [  -0.0014353400000000, -0.0000773900000000, -0.0000073200000000 ]  - [  -0.0014353400000000,  0.0000773900000000, -0.0000073200000000 ]  - [  -0.0009648900000000,  0.0000000000000000,  0.0001623900000000 ]  - [   0.0061439300000000,  0.0000000000000000, -0.0006783600000000 ]  - [   0.0019107500000000, -0.0000905200000000,  0.0002635800000000 ]  - [   0.0019107500000000,  0.0000905200000000,  0.0002635800000000 ]  - [   0.0022076900000000, -0.0000198900000000,  0.0000924500000000 ]  - [   0.0022076900000000,  0.0000198900000000,  0.0000924500000000 ]  - [   0.0014208300000000,  0.0000000000000000,  0.0000472800000000 ]  - [   0.0021864900000000,  0.0000000000000000,  0.0128340300000000 ]  - [  -0.0000836100000000, -0.0030179900000000,  0.0026619400000000 ]  - [  -0.0000836100000000,  0.0030179900000000,  0.0026619400000000 ]  - [   0.0006280300000000,  0.0000000000000000, -0.0205342700000000 ]  - [  -0.0004737600000000, -0.0014717800000000, -0.0013259800000000 ]  - [  -0.0004737600000000,  0.0014717800000000, -0.0013259800000000 ]  - [  -0.0024741900000000, -0.0027966600000000, -0.0081283400000000 ]  - [  -0.0024741900000000,  0.0027966600000000, -0.0081283400000000 ]  - [  -0.0019091900000000,  0.0000000000000000, -0.0012470000000000 ]  - 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[  -0.0012878200000000,  0.0006043600000000, -0.0007094400000000 ]  - [  -0.0012878200000000, -0.0006043600000000, -0.0007094400000000 ]  - [  -0.0006663600000000,  0.0000000000000000, -0.0001433600000000 ]  - [  -0.0064330600000000,  0.0008612200000000, -0.0001073000000000 ]  - [  -0.0064330600000000, -0.0008612200000000, -0.0001073000000000 ]  - [  -0.0024998400000000,  0.0000000000000000, -0.0003606800000000 ]  - [  -0.0013209100000000,  0.0000000000000000,  0.0002123200000000 ]  - [  -0.0010117100000000,  0.0001024200000000,  0.0001572500000000 ]  - [  -0.0010117100000000, -0.0001024200000000,  0.0001572500000000 ]  - [  -0.0034432900000000,  0.0000000000000000, -0.0023530200000000 ]  - [  -0.0017418600000000,  0.0014806400000000, -0.0011855100000000 ]  - [  -0.0017418600000000, -0.0014806400000000, -0.0011855100000000 ]  - [  -0.0011700600000000, -0.0015212400000000,  0.0016152100000000 ]  - [  -0.0011700600000000,  0.0015212400000000,  0.0016152100000000 ]  - [  -0.0003824700000000,  0.0000000000000000,  0.0001154500000000 ]  - [  -0.0048688200000000,  0.0000000000000000,  0.0037680900000000 ]  - [  -0.0002607500000000,  0.0024221700000000,  0.0011411700000000 ]  - [  -0.0002607500000000, -0.0024221700000000,  0.0011411700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0676253200000000,  0.0000000000000000, -0.0072455800000000 ]  - [   0.0070258500000000, -0.0000078200000000,  0.0001458300000000 ]  - [   0.0070258500000000,  0.0000078200000000,  0.0001458300000000 ]  - [   0.0011542200000000,  0.0000733300000000,  0.0000090100000000 ]  - [   0.0011542200000000, -0.0000733300000000,  0.0000090100000000 ]  - [   0.0006721500000000,  0.0000000000000000, -0.0001602600000000 ]  - [  -0.0058509300000000,  0.0000000000000000,  0.0006893100000000 ]  - [  -0.0016296100000000,  0.0000933000000000, -0.0002621400000000 ]  - [  -0.0016296100000000, -0.0000933000000000, -0.0002621400000000 ]  - [  -0.0024849100000000,  0.0000071400000000, -0.0001079800000000 ]  - [  -0.0024849100000000, -0.0000071400000000, -0.0001079800000000 ]  - [  -0.0017085400000000,  0.0000000000000000, -0.0000553800000000 ]  - [  -0.0022981000000000,  0.0000000000000000, -0.0126265100000000 ]  - [  -0.0000638700000000,  0.0030171700000000, -0.0023967200000000 ]  - [  -0.0000638700000000, -0.0030171700000000, -0.0023967200000000 ]  - [   0.0001543000000000,  0.0000000000000000,  0.0210412300000000 ]  - [   0.0011707900000000,  0.0014551500000000,  0.0017363200000000 ]  - [   0.0011707900000000, -0.0014551500000000,  0.0017363200000000 ]  - [   0.0017872400000000,  0.0027855700000000,  0.0085269200000000 ]  - [   0.0017872400000000, -0.0027855700000000,  0.0085269200000000 ]  - [   0.0012367000000000,  0.0000000000000000,  0.0016522200000000 ]  - [   0.0022997800000000,  0.0066777100000000, -0.0079265700000000 ]  - [   0.0022997800000000, -0.0066777100000000, -0.0079265700000000 ]  - [   0.0013145800000000,  0.0000000000000000, -0.0007479800000000 ]  - [  -0.0009544800000000,  0.0000000000000000, -0.0004729600000000 ]  - [  -0.0006870500000000, -0.0004435800000000, -0.0002753400000000 ]  - [  -0.0006870500000000,  0.0004435800000000, -0.0002753400000000 ]  - [  -0.0320045800000000,  0.0000000000000000,  0.0042561400000000 ]  - [  -0.0048389300000000, -0.0044776600000000, -0.0011966400000000 ]  - [  -0.0048389300000000,  0.0044776600000000, -0.0011966400000000 ]  - [  -0.0013895600000000, -0.0003328100000000, -0.0002548800000000 ]  - [  -0.0013895600000000,  0.0003328100000000, -0.0002548800000000 ]  - [  -0.0010293100000000,  0.0000000000000000, -0.0005976900000000 ]  - [  -0.0163310300000000, -0.0125571800000000, -0.0040954200000000 ]  - [  -0.0163310300000000,  0.0125571800000000, -0.0040954200000000 ]  - [  -0.0017504900000000,  0.0000000000000000,  0.0000369600000000 ]  - [   0.0009092100000000,  0.0009410100000000,  0.0017290400000000 ]  - [   0.0009092100000000, -0.0009410100000000,  0.0017290400000000 ]  - [   0.0006142200000000,  0.0000000000000000,  0.0013197100000000 ]  - [  -0.0002724600000000,  0.0000000000000000, -0.0017926100000000 ]  - 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[  -0.0021974400000000,  0.0061633400000000, -0.0027913300000000 ]  - [  -0.0009069400000000,  0.0000000000000000,  0.0000012800000000 ]  - [   0.0082650000000000,  0.0000000000000000,  0.0106839600000000 ]  - [   0.0002890400000000,  0.0016214100000000,  0.0015855900000000 ]  - [   0.0002890400000000, -0.0016214100000000,  0.0015855900000000 ]  - [   0.0004889900000000, -0.0002446800000000, -0.0013895500000000 ]  - [   0.0004889900000000,  0.0002446800000000, -0.0013895500000000 ]  - [  -0.0000769000000000,  0.0000000000000000, -0.0003499000000000 ]  - [   0.0025626900000000,  0.0000000000000000, -0.0034799600000000 ]  - [   0.0014619400000000,  0.0013487500000000, -0.0016745600000000 ]  - [   0.0014619400000000, -0.0013487500000000, -0.0016745600000000 ]  - [   0.0010348200000000, -0.0005866400000000,  0.0008366900000000 ]  - [   0.0010348200000000,  0.0005866400000000,  0.0008366900000000 ]  - [   0.0003897800000000,  0.0000000000000000,  0.0002745400000000 ]  - [   0.0065372500000000, -0.0008013100000000,  0.0006394200000000 ]  - 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